ioChem-BD Browse - Institute of Chemical Research of Catalonia: Search

Search

previous
1
...
5648
5649
5650
5651
5652
5653
5654
...
10413
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	18-Jun-2024	/Transition_states/Zn/0001 2121-2112+0011	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	26-Aug-2024	geom18_nox3_w5_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1352.6346181; Eh
	26-Aug-2024	geom66_nox3_w6_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1429.072332; Eh
	26-Aug-2024	geom32_nox2_w6_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1105.5790619; Eh
	26-Aug-2024	geom118_nox_w6_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-782.0820554; Eh
	26-Aug-2024	geom118_nox_w5_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-705.6464254; Eh
	26-Aug-2024	geom66_nox_w12_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1240.7297407; Eh
	18-Jun-2024	/Transition_states/Zn/0001 2122-2011+0111	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	19-Mar-2026	/PW P01W11O39-2H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-16.90198170; Eh
	19-Mar-2026	/PW P00W06O21-1H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-9.24274640; Eh

Results 56501-56510 of 104126 (Search time: 0.034 seconds).